Journal ArticleDOI
Modification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical procedures
V.V. Aswathy,Sabiha Alper-Hayta,Gozde Yalcin,Y. Sheena Mary,C. Yohannan Panicker,P.J. Jojo,Fatma Kaynak-Onurdag,Stevan Armaković,Sanja J. Armaković,Ilkay Yildiz,C. Van Alsenoy +10 more
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TLDR
N -[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-phenylacetamide (NBBPA) was synthesized in this paper as an original compound in order to evaluate its antibacterial activity against representative Gram-negative and Gram-positive bacteria, with their drug-resistant clinical isolate.About:
This article is published in Journal of Molecular Structure.The article was published on 2017-08-05. It has received 42 citations till now. The article focuses on the topics: Derivative (chemistry) & Benzoxazole.read more
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Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential
Renjith Thomas,Y. Sheena Mary,K.S. Resmi,Badiadka Narayana,S.B.K. Sarojini,Stevan Armaković,Sanja J. Armaković,G.R. Vijayakumar,C. Van Alsenoy,B. J. Mohan +9 more
TL;DR: In this paper, several computational techniques are used to obtain information about reactive properties of two pyrazole derivatives, CPMHP-I and CFHMP-II, including density functional theory (DFT) calculations, molecular dynamics simulations and molecular docking.
Journal ArticleDOI
Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m-xylene
G. Venkatesh,C. Kamal,P. Vennila,M. Govindaraju,Y. Sheena Mary,Stevan Armaković,Sanja J. Armaković,Savaş Kaya,C. Yohannan Panicker +8 more
TL;DR: In this paper, the optimized molecular geometry, vibrational assessments, natural bond orbital (NBO) analyses for Tetra chloro p-xylene (TCPX) and Tetras chloro mxylene(TCMX) were performed by B3LYP/6-311++G (d,p) functional.
Journal ArticleDOI
Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches
TL;DR: In this paper, a benchmark investigation on the O-H bond dissociation enthalpies and ionization potential (IP) for gallic acid (GA), a widely known polyphenolic antioxidant, is presented.
Journal ArticleDOI
Probing the antioxidant potential of phloretin and phlorizin through a computational investigation.
Rodrigo A. Mendes,Bruno L. S. e Silva,Renata Takeara,R.G. Freitas,Alex Brown,Gabriel L. C. de Souza +5 more
TL;DR: Values for the BDEs indicate both phloretin and phlorizin show promise for antioxidant activity, and the presence of the sugar moiety has a moderate (0-6 kcal/mol depending on functional) effect on the B DEs for all OH groups.
Journal ArticleDOI
A computational investigation on the antioxidant potential of myricetin 3,4'-di-O-α-L-rhamnopyranoside.
Rodrigo A. Mendes,Shawan K. C. Almeida,Iuri N. Soares,Cristina A. Barboza,R.G. Freitas,Alex Brown,Gabriel L. C. de Souza +6 more
TL;DR: The BDEs obtained suggest that myricetin 3,4′-di-O-α-L-rhamnopyranoside can present antioxidant potential as good as the parent molecule myricETin (a well-known antioxidant).
References
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
Oleg Trott,Arthur J. Olson +1 more
TL;DR: AutoDock Vina achieves an approximately two orders of magnitude speed‐up compared with the molecular docking software previously developed in the lab, while also significantly improving the accuracy of the binding mode predictions, judging by tests on the training set used in AutoDock 4 development.
Book
Spectrometric identification of organic compounds
TL;DR: In this paper, a sequence of procedures for identifying an unknown organic liquid using mass, NMR, IR, and UV spectroscopy is presented, along with specific examples of unknowns and their spectra.
Journal ArticleDOI
Absolute hardness: companion parameter to absolute electronegativity
Robert G. Parr,Ralph G. Pearson +1 more
TL;DR: In this paper, a property called absolute hardness eta is defined for neutral and charged species, atomic and molecular, for both hard and soft acids and bases, by making use of the hypothesis that extra stability attends bonding of A to B when the ionization potentials of A and B in the molecule are the same.
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